Merge branch 'exaalt' of gitlab.com:exaalt/lammps into exaalt

.gitlab-ci.yml

@@ -0,0 +1,36 @@
+image: ubuntu:latest
+
+test:
+
+  before_script:
+
+    # Install Linux Packages:
+    - apt-get update
+    - hostname
+    - export HOME=/builds/exaalt/
+    - env
+    - apt-get --yes --force-yes install gfortran libblas-dev liblapack-dev
+    - apt-get --yes --force-yes install cmake python gcc cmake-data g++ git wget
+    - apt-get --yes --force-yes install pkg-config python-numpy python3-numpy libopenmpi-dev
+
+    # Build LATTE:
+    - cd /builds/exaalt/
+    - git clone https://github.com/lanl/LATTE.git
+    - cd LATTE
+    - cp ./makefiles/makefile.CHOICES.gfort.lapack.lmp makefile.CHOICES
+    - make
+
+    # Build LAMMPS:
+    - cd /builds/exaalt/lammps/lib/latte/
+    - cp Makefile.lammps.gfortran Makefile.lammps
+    - cd /builds/exaalt/lammps/src/
+    - make yes-latte
+    - make yes-molecule
+    - make serial
+
+  script:
+
+    # Test LAMMPS-LATTE Example:
+    - cd /builds/exaalt/lammps/examples/latte/
+    - ../../src/lmp_serial -in in.latte.water
+

src/LATTE/fix_latte.cpp

@@ -23,7 +23,7 @@
 // should LATTE take triclinic box from LAMMPS
 // does Coulomb potential = pe[i]/q[i], is it 0 when q = 0
 // how will this work for serial/parallel LAMMPS with serial/parallel LATTE
-// NOTE: ADD checks for metal units !!!!!!!!!!!!!
+// INPORTANT NOTE: ADD checks for metal units !!!!!!!!!!!!!
 
 #include <stdio.h>
 #include <string.h>
@@ -261,9 +261,9 @@ void FixLatte::post_force(int vflag)
 
   flags[0] = pbcflag;         // 1 for fully periodic, 0 for fully non-periodic
   flags[1] = coulombflag;     // 1 for LAMMPS computes Coulombics, 0 for LATTE
-  flags[2] = eflag_atom; //pe_peratom;      // 1 to return per-atom energies, 0 for no
-  flags[3] = vflag_global; //virial_global;   // 1 to return global virial 0 for no
-  flags[4] = vflag_atom;  //virial_peratom;  // 1 to return per-atom virial, 0 for no
+  flags[2] = eflag_atom;      // 1 to return per-atom energies, 0 for no
+  flags[3] = vflag_global;    // 1 to return global virial 0 for no
+  flags[4] = vflag_atom;      // 1 to return per-atom virial, 0 for no
   flags[5] = neighflag;       // 1 to pass neighbor list to LATTE, 0 for no
 
   // setup LATTE arguments